Ba2Cu7F18
Alexandria ALEXAlex-ID: agm008102799 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B7C18_5_spg164
BaCuF4 CuF2
2025-01-17 23:14:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008102799).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm008102799
data_agm008102799
_cell_length_a 7.40381
_cell_length_b 7.36763
_cell_length_c 7.47016
_cell_angle_alpha 118.09871
_cell_angle_beta 91.61573
_cell_angle_gamma 94.08646
_cell_volume 357.66043
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1 Ba 0.36191 0.68846 0.30397 1.00000
Ba2 Ba 0.63809 0.31154 0.69603 1.00000
Cu1 Cu 0.87107 0.38534 0.26675 1.00000
Cu2 Cu 0.12893 0.61466 0.73325 1.00000
Cu3 Cu 0.18489 0.17592 0.37909 1.00000
Cu4 Cu 0.81511 0.82408 0.62091 1.00000
Cu5 Cu 0.81282 0.80164 0.12547 1.00000
Cu6 Cu 0.18718 0.19836 0.87453 1.00000
Cu7 Cu 0.50000 0.00000 0.00000 1.00000
F1 F 0.95490 0.30286 0.47453 1.00000
F2 F 0.04510 0.69714 0.52547 1.00000
F3 F 0.81319 0.49440 0.08987 1.00000
F4 F 0.18681 0.50560 0.91013 1.00000
F5 F 0.70919 0.90161 0.38737 1.00000
F6 F 0.29081 0.09839 0.61263 1.00000
F7 F 0.11124 0.30722 0.15384 1.00000
F8 F 0.88876 0.69278 0.84616 1.00000
F9 F 0.74418 0.08591 0.11410 1.00000
F10 F 0.31317 0.45777 0.54035 1.00000
F11 F 0.68683 0.54223 0.45965 1.00000
F12 F 0.93554 0.10300 0.75869 1.00000
F13 F 0.06446 0.89700 0.24131 1.00000
F14 F 0.56355 0.69828 0.99448 1.00000
F15 F 0.43645 0.30172 0.00552 1.00000
F16 F 0.58283 0.92700 0.72373 1.00000
F17 F 0.41717 0.07300 0.27627 1.00000
F18 F 0.25582 0.91409 0.88590 1.00000
